[(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-acetyloxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate

C38H42O8 — CID 44588950

IUPAC[(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-acetyloxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@@H](COC(=O)c2ccccc2)C[C@]2(OC(=O)/C=C/c3ccccc3)C(=O)/C(C)=C/[C@@H]3[C@H](CC[C@@]4(C)O[C@@H]4[C@@H]12)C3(C)C
InChIInChI=1S/C38H42O8/c1-23-20-29-28(36(29,3)4)18-19-37(5)34(46-37)31-32(44-24(2)39)27(22-43-35(42)26-14-10-7-11-15-26)21-38(31,33(23)41)45-30(40)17-16-25-12-8-6-9-13-25/h6-17,20,27-29,31-32,34H,18-19,21-22H2,1-5H3/b17-16+,23-20+/t27-,28+,29-,31-,32+,34-,37-,38-/m1/s1
InChIKeyLJAHHBLEMUGHFM-NSMQPIFPSA-N
MW626.75 g/mol
LogP6.15
Rot. Bonds7

About [(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-acetyloxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate

[(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-acetyloxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate (PubChem CID 44588950) has the molecular formula C38H42O8 and a molecular weight of 626.75 g/mol. Its IUPAC name is [(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-acetyloxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-acetyloxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate
PubChem CID44588950
Molecular FormulaC38H42O8
Molecular Weight626.75 g/mol
Exact Mass626.29
IUPAC Name[(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-acetyloxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@@H](COC(=O)c2ccccc2)C[C@]2(OC(=O)/C=C/c3ccccc3)C(=O)/C(C)=C/[C@@H]3[C@H](CC[C@@]4(C)O[C@@H]4[C@@H]12)C3(C)C
InChIInChI=1S/C38H42O8/c1-23-20-29-28(36(29,3)4)18-19-37(5)34(46-37)31-32(44-24(2)39)27(22-43-35(42)26-14-10-7-11-15-26)21-38(31,33(23)41)45-30(40)17-16-25-12-8-6-9-13-25/h6-17,20,27-29,31-32,34H,18-19,21-22H2,1-5H3/b17-16+,23-20+/t27-,28+,29-,31-,32+,34-,37-,38-/m1/s1
InChIKeyLJAHHBLEMUGHFM-NSMQPIFPSA-N
XLogP6.15
TPSA108.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-acetyloxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-acetyloxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate?
The IUPAC name of [(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-acetyloxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate (CID 44588950) is [(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-acetyloxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate.
What is the SMILES notation for [(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-acetyloxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate?
The canonical SMILES for [(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-acetyloxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate is CC(=O)O[C@H]1[C@@H](COC(=O)c2ccccc2)C[C@]2(OC(=O)/C=C/c3ccccc3)C(=O)/C(C)=C/[C@@H]3[C@H](CC[C@@]4(C)O[C@@H]4[C@@H]12)C3(C)C.
What is the InChIKey of [(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-acetyloxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate?
The InChIKey is LJAHHBLEMUGHFM-NSMQPIFPSA-N. The full InChI is InChI=1S/C38H42O8/c1-23-20-29-28(36(29,3)4)18-19-37(5)34(46-37)31-32(44-24(2)39)27(22-43-35(42)26-14-10-7-11-15-26)21-38(31,33(23)41)45-30(40)17-16-25-12-8-6-9-13-25/h6-17,20,27-29,31-32,34H,18-19,21-22H2,1-5H3/b17-16+,23-20+/t27-,28+,29-,31-,32+,34-,37-,38-/m1/s1.
What are the key properties of [(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-acetyloxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate?
[(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-acetyloxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate has a molecular weight of 626.75 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-acetyloxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate is sourced from PubChem (CID 44588950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).